Multiscale approach to the theory of nonisothermal homogeneous nucleation
Molecular dynamics (MD) of the Lennard-Jones cluster in the environment of supersaturated vapor at fixed temperature and density is used for the investigation of nonisothermal nucleation. The results allow one to single out different processes occurring at different time scales, the Ornstein-Uhlenbe...
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| Published in | The Journal of chemical physics Vol. 160; no. 19 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
United States
21.05.2024
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| Online Access | Get more information |
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| Summary: | Molecular dynamics (MD) of the Lennard-Jones cluster in the environment of supersaturated vapor at fixed temperature and density is used for the investigation of nonisothermal nucleation. The results allow one to single out different processes occurring at different time scales, the Ornstein-Uhlenbeck fluctuations at the short time scale and a combination of slow diffusion and drift of the fluctuation packet that represents a cluster, at the long time scale. The multiscale approach is developed, in which a separate treatment of different time scales makes it possible to consider strongly correlated cluster size and temperature. This reduces the nonisothermal cluster evolution to a one-dimensional problem. The fluctuation packet drift velocity and diffusivity are calculated based on the cluster microscopic thermophysical parameters determined in this work from MD data for isothermal clusters. The proposed approach is consistent with the results of our MD simulation. |
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| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0198471 |